aspuru-list March 2010

aspuru-list@lists.fas.harvard.edu

23 participants
74 discussions

[Aspuru-Guzik group list] fatma lale evrenk

by Sule Atahan-Evrenk

Dear all, Thank you very much for your nice messages. Please find attached some of the first pics of Lale. Yes, I caught her smiling :) best, sule.

14 years, 1 month

[Aspuru-Guzik group list] Fwd: Talk by Fumio Hirata TOMORROW

by Joel Yuen

Our friends from the Karplus group are inviting us to this seminar TOMORROW Saturday. Details below. ---------- Forwarded message ---------- From: Kwangho Nam <kwanghonam(a)gmail.com> Date: Fri, Mar 19, 2010 at 10:17 AM Subject: Talk by Fumio Hirata To: joelyuen(a)fas.harvard.edu Hi Joel, There will be a seminar tomorrow 2:00PM (at Pfizer Lecture Hall) by Dr. Fumio Hirata, who is one of the leading experts in studying molecular liquids, such as utilizing RIMS theory. I think it might be of interest in your group. So, can you let the people in your lab know this? I think details of the seminar is announced by Helen already. Best, nam -- ------------------------------------------------------------ Kwangho Nam Dept. of Chemistry and Chemical Biology Harvard University 12 Oxford St. Cambridge, MA 02138 Email: knam(a)fas.harvard.edu KwanghoNam(a)gmail.com Phone: 617-495-8997 ------------------------------------------------------------ Quote: "When you tell people you're a chemistry major, they give you a stare like you must really enjoy pain." -Sarah Simmler

14 years, 1 month

[Aspuru-Guzik group list] Candies from a foreign land

by Roberto Olivares-Amaya

Hello: I brought candies from my recent trip to Mexico. Most of them are not spicy, but are caramel-based (cajeta). Please feel free to grab as many as you want. Roberto -- Roberto Olivares-Amaya Aspuru-Guzik Group Dept. of Chemistry and Chemical Biology Harvard University http://aspuru.chem.harvard.edu

14 years, 1 month

[Aspuru-Guzik group list] Practice Talk at 4 PM.

by Alan Aspuru-Guzik

Dear group members, I just finished fresh slides, and will be coming in. Let's try to meet whoever wants to check out the practice talk at 4 PM in the Div Room. Best, Alan Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu

14 years, 1 month

[Aspuru-Guzik group list] Fwd: Present Your Research at the 240th ACS National Meeting

by Alan Aspuru-Guzik

Dear group, For those of you that want to present at the upcoming ACS in Boston this Fall, PLEASE start sending me your abstracts to review ASAP. I will be writing my own by April 5 for this conference and for PacificChem and I probably will not have a lot of time to review all of them at once. Cheers, Alan Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu ---------- Forwarded message ---------- From: American Chemical Society <division(a)acs.org> Date: Fri, Mar 19, 2010 at 12:33 PM Subject: Present Your Research at the 240th ACS National Meeting To: Alan Aspuru-Guzik <aspuru(a)chemistry.harvard.edu> [image: ACS Chemistry for Life] [image: bar] * Present Your Research at the 240th ACS National Meeting!* Present your research at the 240th ACS National Meeting in Boston, MA, August 22-26, 2010. The meeting theme is *Chemistry for Preventing & Combating Diseases*. ACS National Meetings offer scientific professionals like you the opportunity to present, publish, discuss, and exhibit the most exciting research discoveries and technologies in chemistry and its related disciplines. Abstracts must be submitted before the deadline set by each programming division. *Submission deadlines range from* *March 22 *- *April 5, 2010*. View the complete list of programming divisions and submission deadlines.<http://paracom.paramountcommunication.com/ct/4050107:6021533207:m:1:1198326…> Don't miss the opportunity to present at one of the largest and most respected scientific meetings in the world! Submit your abstract today<http://paracom.paramountcommunication.com/ct/4050108:6021533207:m:1:1198326…> . Visit the meeting website at www.acs.org/boston2010<http://paracom.paramountcommunication.com/ct/4050109:6021533207:m:1:1198326…>for more information. *About the New Abstract System * The Program & Abstract Creation System (PACS)<http://paracom.paramountcommunication.com/ct/4050108:6021533207:m:1:1198326…>is the new online abstract submission system. Use PACS to view, modify, or withdraw an abstract or preprint, download a visa letter for ACS National Meetings, and carry out tasks as a program chair or symposium organizer. For resources, including instructional guides and webinars, visit the PACS resource page<http://paracom.paramountcommunication.com/ct/4050110:6021533207:m:1:1198326…> . *Communications* Visit the meeting's website *www.acs.org/boston2010*<http://paracom.paramountcommunication.com/ct/4050109:6021533207:m:1:1198326…>for the latest information. *About the Exposition* Exhibit with ACS during the Boston meeting and connect with thousands of chemical professionals and students who are eager to learn about your products and services. Learn how your organization can participate<http://paracom.paramountcommunication.com/ct/4050111:6021533207:m:1:1198326…> . *Connect with Social Media* Use these social media tools to connect with ACS national meeting presenters, attendees, and exhibitors. [image: ACS Network]<http://paracom.paramountcommunication.com/ct/4050112:6021533207:m:1:1198326…> [image: Twitter]<http://paracom.paramountcommunication.com/ct/4050113:6021533207:m:1:1198326…> [image: Facebook]<http://paracom.paramountcommunication.com/ct/4050114:6021533207:m:1:1198326…> You have received this message because you are an ACS member or have participated in an ACS national meeting. If you do not want to recieve messages like this, send us an e-mail at ACSNewsletterEditor(a)acs.org<ACSNewsletterEditor(a)acs.org?subject=Spring+2010+Meeting+News+unsubscribe>and include your full name; call 1-800-227-5558 (US), 1-202-872-4600 (outside US); or mail your request to Member Research & Technology, American Chemical Society, 1155 Sixteenth Street, NW, Washington, DC 20036. © 2009 | American Chemical Society | All rights reserved. <http://paracom.paramountcommunication.com/phase2/survey1/survey.htm?CID=gte…>

14 years, 1 month

[Aspuru-Guzik group list] [qip] next week

by Edward Farhi

Dear All We will meet on Tuesday at 11:00 in the usual spot. On Tuesday at 4:00 Elham Kashefi will speak in the seminar series. Also Daniel Gottesman will give the Physics Department Colloquium at Harvard this coming Monday. Best, Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

14 years, 1 month

[Aspuru-Guzik group list] ANNOUNCEMENT: March 30, 2010 - William Tisdale - Excitonics Seminar

by rtavilla＠rle.mit.edu

Center for Excitonics Seminar Series Announcement The Center for Excitonics is an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science and Office of Basic Energy Sciences The Center for Excitonics invites you to join us at the next seminar of the Spring 2010 series. Please forward this information on to others who might be interested in attending this and other center seminars. Title: Charge-transfer absorption and emission in polymer: fullerene solar cells Presenter: Koen Vandewal Organization: Linkoping University Date: April 13, 2010 Time: 3:00 - 4:00pm Place: Haus Room 36-428 Center URL: www.rle.mit.edu/excitonics Seminar URL: www.rle.mit.edu/excitonics/vandewal-041310.html Abstract For an efficient conversion of photons to electrons by organic materials, the presence of a material interface between an electron donating and electron accepting material is crucial. Most successful active layers for organic solar cells today comprise a blend of conjugated polymers as electron donors and fullerenes as electron acceptors, reaching power conversion efficiencies(n) up to 8%. In order to find pathways to increase further, fundamental properties of the electronic states at the donor/acceptor (D/A) interface and their role in determining and limiting , are investigated in this work. In order to probe these interfacial properties directly, highly sensitive measurements of the photocurrent and electroluminescent spectra of organic D/A photovoltaic devices are performed. For all material combinations exhibiting a decent charge carrier generation, weak absorption and emission involving a CT state with energy ECT lower than the lowest optical gap of both donor and acceptor can be observed. Efficient population and subsequent dissociation of the CT state determines the short-circuit current (Jsc). Also the open-circuit voltage (Voc) can be related to CT properties: The principles of reciprocity and detailed balance provide a relation between the CT absorption and emission properties, and Voc. This relation is shown to be valid for a range polymer:fullerene photovoltaic devices, at different temperatures and illumination intensities. When measured under solar illumination, we find an energetic difference between ECT and qVoc of ~0.6 eV for this type of photovoltaic devices. The origin of this difference is twofold. About 0.25 eV of this energetic loss is due to the radiative recombination through the CT state. The remaining ~0.35 eV is due to additional, non-radiative recombination mechanisms. To conclude, upper bounds for Jsc, Voc and are derived, under the assumption of perfect conditions for charge generation and recombination. Ideal values for CT state properties and optical gap of the main absorber are discussed. Bio Koen Vandewal received his master’s degree in electro-optical engineering from Gent University (Belgium) in 2004 and his Ph.D. from Hasselt University (Belgium) in 2009. Currently, he is a postdoctoral researcher at Linköping University (Sweden). Research interests include charge generation and recombination processes in organic opto-electronic devices.

14 years, 1 month

[Aspuru-Guzik group list] Fwd: Positions in Scalable Computing

by Alan Aspuru-Guzik

Dear group members, Argonne Staff position available. Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu ---------- Forwarded message ---------- From: Greg Voth <voth(a)hec.utah.edu> Date: Thu, Mar 18, 2010 at 6:48 PM Subject: Positions in Scalable Computing To: Greg Voth <voth(a)hec.utah.edu>, aastuchebrukhov(a)ucdavis.edu, alan(a)aspuru.com, bartlett(a)qtp.ufl.edu, bjorn.roos(a)teokem.lu.se, borden(a)unt.edu, brb(a)mail.nih.gov, cramer(a)umn.edu, eac(a)princeton.edu, g-schatz(a)northwestern.edu, gpapoian(a)email.unc.edu, guscus(a)rice.edu, gordon(a)iastate.edu, hall(a)chem.tamu.edu, Berny Schlegel <hbs(a)chem.wayne.edu>, herbert(a)chemistry.ohio-state.edu, hfsiii(a)uga.cc.uga.edu, jfstanton(a)mail.utexas.edu, jordan(a)a.psc.edu, KnowlesPJ(a)cardiff.ac.uk, kraghava(a)indiana.edu, krylov(a)usc.edu, li(a)chem.washington.eduemail, m_headgordon(a)berkeley.edu, mau(a)dcci.unipi.it, mccoy(a)chemistry.ohio-state.edu, ortiz(a)auburn.edu, prezhdo(a)chem.washington.edu, pulay(a)uark.edu, Ratner(a)chem.northwestern.edu, sherrill(a)gatech.edu, schleyer(a)chem.uga.edu, shs(a)chem.psu.edu, scorcell(a)nd.edu, Jack Simons <simons(a)chemistry.utah.edu>, Todd.Martinez(a)stanford.edu, truhlar(a)umn.edu, tvan(a)mit.edu, Ulf.Ryde(a)teokem.lu.se, Wolfgang.Domcke(a)ch.tum.de, wschneider(a)nd.edu, warshel(a)usc.edu Dear Colleague, There is the possibility for a position devoted to the development and implementation of scalable molecular dynamics and multiscale simulation codes on petascale and (future) exascale computing resources at Argonne National Laboratory (ANL). This would be a staff position within the Argonne Leadership Computing Facility (ALCF). While I am not in the position to offer this job myself and this email is not to be misunderstood as an official ANL advertisement, I would be very happy to advocate interested and qualified candidates to the ALCF Leadership. Experience and a strong interest in highly scalable computing, preferably MD codes, is important. Please bring this email to the attention of interested people in your group or at your institution. They should contact me by email and send a vitae. I apologize if you get this email more than once. Best wishes, Greg Voth __________________________________________________________________ Address after July 1, 2010: Gregory A. Voth, Ph.D. Professor of Chemistry Professor, James Franck Institute Senior Fellow, Computation Institute Senior Scientist, Argonne National Laboratory Department of Chemistry The University of Chicago 5735 S. Ellis Avenue Chicago, Illinois 60637 Phone: 773-702-7250 Fax: 773-702-0805 Email: gavoth(a)uchicago.edu Present address: Distinguished Professor of Chemistry Director, Center for Biophysical Modeling and Simulation Adjunct Professor of Biochemistry Center for Biophysical Modeling and Simulation and Department of Chemistry University of Utah 315 S. 1400 E. Rm 2020 Salt Lake City, Utah 84112-0850 (801) 581-7272 (office) Email: voth(a)hec.utah.edu (801) 581-4353 (fax) Group Web Site: www.cbms.utah.edu (801) 581-5419 (assistant) ___________________________________________________________________

14 years, 1 month

[Aspuru-Guzik group list] Demography and global population

by Jacob J Krich

For those interested in projections for global population in 2050, following our discussion at Carlos' group meeting on Friday, here is a Scientific American article from 2005 with a really good description of predictions for global demography up to 2050 and their consequences. The first paragraph says that in 2003 the median woman's fertility rate reached replacement levels. One can use other indicators of replacement fertility, as well, and not all sources agree. But whether we have already reached replacement fertility, there seems to be agreement that we will soon reach replacement fertility. Best, Jacob

14 years, 1 month

[Aspuru-Guzik group list] Practice talk tomorrow

by Alan Aspuru-Guzik

Group, Some of you know, I am competing for the ACS Thomas S. Kuhn Parading Shift Award symposium this sunday at ACS. Roberto suggested that I give a practice talk and get torn to pieces by the lab with useful comments. I think it is a good idea to do so. I know many of you took off due to spring break or might not make it, this is totally optional. I propose to have it 4 PM at the division room. I will bring some chips or something for the brave ones that want to come and see the talk and give me feedback. The talk is a 30-minute + 5 questions layman quantum computing for chemistry talk. A. Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu

14 years, 1 month

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aspuru-list March 2010